Seminar : Dr. Andrea BONVICINI

"Theoretical studies of linear and nonlinear optical properties of biomolecules"
  • When Mar 17, 2022 from 04:15 PM to 05:15 PM (Europe/Brussels / UTC100)
  • Where Faculty of Sciences, Chemistry & Physics building, Auditorium CH21 (2nd floor)
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Theoretical Chemistry Lab,,LCT, Chemistry Department, NISM
University of Namur

Computational chemistry tools (e.g., quantum chemistry methods, classical MD simulations and multiscale QM/MM schemes) can be used in the simulation of the photophysical properties of molecules. In this seminar, I will describe two applications related with biology.

1) In the design process of a molecule with desired optical properties, a preliminary computational screening can reduce the number of molecules effectively suggested for synthesis (thus saving time and money). This strategy was used in the rational design of novel fluorescent analogues of cholesterol (FLACs) for application in bioimaging of cells [1].

2) When an experimental spectroscopic analysis is ambiguous, computational chemistry can be helpful to get insights. As an example, electronic circular dichroism (ECD) characterization of peptides' and proteins' secondary structures is lacking of a clear and unambiguous experimental reference for β-turns. For this reason, a computational chemistry study was performed trying to overcome this experimental limit and to get a theoretical reference ECD spectra for the main β-turn types (I, I', II and II') [2].

[1]    Bonvicini, A., et al. Phys. Chem. Chem. Phys., 21(28), 15487–15503 (2019)
[2]    Migliore, M., et al. Phys. Chem. Chem. Phys., 22(3), 1611–1623 (2020)